Hi Danni,
The CDK format stores stereochemistry using the Cahn-Ingold-Prelog
system. *sigh*
Unfortunately, Open Babel has no code for interpreting or generating
CIP symbols. The first step in adding support would be to port the CIP
code from RDKit or so to Open Babel.
I'll look into it, but
I have had a look at the code, and the variables force_a[3] ...force_d[3], do
not take any value so they are initialized as 0.
Throughout forcefield calculations they are not added any value but they
only multiply or divide... that would mean though that they should retain 0
after all calculations
Hi
I am working with mostly biological compounds and in some cases, i would
like to treat coenzyme A as an entity/atom type by itself so that when i
write to svg format, it would show up as CoA and its derivatives would just
be R-S-CoA.
Is there a way in OB to specify and recognise special
